MMsINC Database Search


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MMsINC code: MMs00862974

Type: Neutral
Formula: C₂₄H₂₂ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1CCNC(=O)c1cc(ccc1)C)cccc2

InChI:

InChI=1/C24H22ClN3O/c1-17-7-6-9-18(15-17)24(29)26-14-13-23-27-21-11-4-5-12-22(21)28(23)16-19-8-2-3-10-20(19)25/h2-12,15H,13-14,16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7655 kcal/mol

Physical Properties
Molecular Weight: 403.913 g/mol	logS: -6.48202	SlogP: 5.28529	Reactive groups: 0

Topological Properties
Globularity: 0.0558755	Sterimol/B1: 2.70506	Sterimol/B2: 4.26852	Sterimol/B3: 4.73517
Sterimol/B4: 7.72438	Sterimol/L: 18.4123

Surface and Volume Properties
Accessible surface: 674.329	Positive charged surface: 369.571	Negative charged surface: 304.758	Volume: 388.125
Hydrophobic surface: 600.847	Hydrophilic surface: 73.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.